(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one

C15H22O2 — CID 139583666

IUPAC(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one
SMILESCC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12
InChIInChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12+,13+,15+/m1/s1
InChIKeyXKOIZSBVTCBENR-UXJQQSFASA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one

(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one (PubChem CID 139583666) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one
PubChem CID139583666
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one
SMILESCC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12
InChIInChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12+,13+,15+/m1/s1
InChIKeyXKOIZSBVTCBENR-UXJQQSFASA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one?
The IUPAC name of (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one (CID 139583666) is (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one is CC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12.
What is the InChIKey of (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one?
The InChIKey is XKOIZSBVTCBENR-UXJQQSFASA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12+,13+,15+/m1/s1.
What are the key properties of (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one?
(3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,6aS,7S,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-3a,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-1-one is sourced from PubChem (CID 139583666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).